A study of the (2x1) reconstructed rutile TiO2 (011) surface was discussed. The experiment was performed in ultra-high vaccum at a base pressure of 1 X 10-1 mbar. Empty-state scanning tunneling microscopy (STM) images were acquired with positive sample bias voltages. Density functional theory calculations using the Perdew-Burke-Ernzerhof exchange correlation functional and ultrasoft pseudopotentials with a plane wave expansion of the Kohn-Sham orbitals were performed to find the structural model for the experimental observations. It was observed that the surface structure was described by a model that includes onefold coordinated (titanyl) oxygen atoms giving rise to double bonded Ti=O species.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)